![2-[5-(3,4,5-Trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]acetonitrile](/api/spectrum/FQzOhR04Wc9/structure.png?h=300&w=458 "2-[5-(3,4,5-Trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]acetonitrile")
| SpectraBase Compound ID | FWEAbIgPJSP |
|---|---|
| InChI | InChI=1S/C13H14N4O3/c1-18-9-6-8(7-10(19-2)12(9)20-3)13-15-11(4-5-14)16-17-13/h6-7H,4H2,1-3H3,(H,15,16,17) |
| InChIKey | JCDKPKGRVMMALF-UHFFFAOYSA-N |
| Mol Weight | 274.28 g/mol |
| Molecular Formula | C13H14N4O3 |
| Exact Mass | 274.10659 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FQzOhR04Wc9 |
|---|---|
| Name | 2-[5-(3,4,5-Trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]acetonitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 274.106590324 u |
| Formula | C13H14N4O3 |
| InChI | InChI=1S/C13H14N4O3/c1-18-9-6-8(7-10(19-2)12(9)20-3)13-15-11(4-5-14)16-17-13/h6-7H,4H2,1-3H3,(H,15,16,17) |
| InChIKey | JCDKPKGRVMMALF-UHFFFAOYSA-N |
| Molecular Weight | 274.280 g/mol |
| SMILES | C(CC=1N=C(NN1)C1=CC(OC)=C(C(OC)=C1)OC)#N |